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Substance Name: Mipsagargin trifluoroacetate
RN: 1627852-87-2
UNII: Y6NN6U0WW6
InChIKey: OGVQREZBFFUDOI-GPQWSCTHSA-N

Molecular Formula

  • C66-H100-N6-O27.C2-H-F3-O2

Molecular Weight

  • 1523.5475
 
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Names and Synonyms

Name of Substance

  • Mipsagargin trifluoroacetate

Synonyms

  • Mipsagargin trifluoroacetate
  • UNII-Y6NN6U0WW6

Registry Numbers

CAS Registry Number

  • 1627852-87-2

FDA UNII

  • Y6NN6U0WW6

System Generated Number

  • 1627852872

Structure Descriptors

InChI

1S/C66H100N6O27.C2HF3O2/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79;3-2(4,5)1(6)7/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90);(H,6,7)/b36-9-;/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+;/m0./s1

InChIKey

OGVQREZBFFUDOI-GPQWSCTHSA-N

Smiles

CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C.OC(=O)C(F)(F)F